6-chloro-5-fluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 796487
• Molecular Formular: C8H5ClFNO
• Molecular Mass: 185.5828032
• Monoisotopic Mass: 185.00436969
• SMILES: C1(=O)Cc2cc(c(cc2N1)Cl)F
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)F
• InChI: InChI=1S/C8H5ClFNO/c9-5-3-7-4(1-6(5)10)2-8(12)11-7/h1,3H,2H2,(H,11,12)
• InChIKey: QDUXBJGXHPPFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-5-fluoro-1,3-dihydroindol-2-one
• Synonyms: 6-Chloro-5-fluoroindolin-2-one

Database IDs

• CAS Number: 100487-74-9

CALCULATED PROPERTIES

• Acid pKa: 11.540032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8187964
• LogD (pH = 7.4): 1.8187654
• Log P: 1.8187968
• Molar Refractivity: 44.6061 cm^3
• Polarizability: 16.163385 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%